Morphology and Stability of the C/BN Interfaces: Ab Initio Studies
M. Grabowski a, M. Sznajdera and J.A. Majewski b
aFaculty of Mathematics and Natural Sciences, University of Rzeszów, S. Pigonia 1, 35-959 Rzeszów, Poland
bInstitute of Theoretical Physics, Faculty of Physics, University of Warsaw, L. Pasteura 5, 02-093 Warszawa, Poland
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We investigate the morphology and charge distribution at the (001)-diamond/BN heteropolar junctions of the cubic materials. Our investigations are based on the first principles calculations in the framework of the density functional theory. These studies reveal that reconstruction of the interface leads to possible charge compensation at the interface and increases also the stability of the junction in comparison to the abrupt interfaces.

DOI: 10.12693/APhysPolA.129.A-138
PACS numbers: 68.35.-p, 68.35.Ct, 68.65.Cd